2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one

C20H21NO2 — CID 56951295

IUPAC2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one
SMILESCC(C)OCc1c(-c2ccccc2)n(C)c(=O)c2ccccc12
InChIInChI=1S/C20H21NO2/c1-14(2)23-13-18-16-11-7-8-12-17(16)20(22)21(3)19(18)15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3
InChIKeyXGARLSAWXRARHF-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.13
Rot. Bonds4

About 2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one

2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one (PubChem CID 56951295) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one
PubChem CID56951295
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one
SMILESCC(C)OCc1c(-c2ccccc2)n(C)c(=O)c2ccccc12
InChIInChI=1S/C20H21NO2/c1-14(2)23-13-18-16-11-7-8-12-17(16)20(22)21(3)19(18)15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3
InChIKeyXGARLSAWXRARHF-UHFFFAOYSA-N
XLogP4.13
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid
CID 15839869
2-methyl-1,3-diphenylisoindole
CID 3710956
2,3-dimethyl-4-phenylisoquinolin-1-one;ethane
CID 142130095
1-methyl-3-(2-nitropropyl)-2-phenylindole
CID 178074863
3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide
CID 22914857
2-[4-(propan-2-yloxymethyl)phenyl]-3H-quinazolin-4-one
CID 168551161
2,6-dimethyl-3,7-diphenyl-2,6-naphthyridine-1,5-dione
CID 139056191
4-cyclopropyl-3-phenyl-2-propan-2-ylisoquinolin-1-one
CID 71531403
4-cyclopropyl-6-fluoro-2-methyl-3-phenylisoquinolin-1-one
CID 71531530
2-methyl-1-oxo-4-phenylisoquinoline-3-carboxamide
CID 15075780
4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one
CID 56951438
ethane;2-methyl-3-propan-2-ylisoquinolin-1-one
CID 144871823

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one?
The IUPAC name of 2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one (CID 56951295) is 2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one.
What is the SMILES notation for 2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one?
The canonical SMILES for 2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one is CC(C)OCc1c(-c2ccccc2)n(C)c(=O)c2ccccc12.
What is the InChIKey of 2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one?
The InChIKey is XGARLSAWXRARHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14(2)23-13-18-16-11-7-8-12-17(16)20(22)21(3)19(18)15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3.
What are the key properties of 2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one?
2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one has a molecular weight of 307.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one is sourced from PubChem (CID 56951295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).